5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate

C30H30F6N6O8S2 — CID 139092949

IUPAC5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2ccc3nc(CCc4nc5cc[n+](Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc1
InChIInChI=1S/C28H24N6.2CHF3O3S.2H2O/c1-3-7-21(8-4-1)17-33-15-13-23-25(19-33)31-27(29-23)11-12-28-30-24-14-16-34(20-26(24)32-28)18-22-9-5-2-6-10-22;2*2-1(3,4)8(5,6)7;;/h1-10,13-16,19-20H,11-12,17-18H2;2*(H,5,6,7);2*1H2
InChIKeyZIAVIONHQWWIEF-UHFFFAOYSA-N
MW780.73 g/mol
LogP2.35
Rot. Bonds7

About 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate

5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate (PubChem CID 139092949) has the molecular formula C30H30F6N6O8S2 and a molecular weight of 780.73 g/mol. Its IUPAC name is 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate.

Molecular Properties

Compound Name5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate
PubChem CID139092949
Molecular FormulaC30H30F6N6O8S2
Molecular Weight780.73 g/mol
Exact Mass780.15
IUPAC Name5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate
SMILESO.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2ccc3nc(CCc4nc5cc[n+](Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc1
InChIInChI=1S/C28H24N6.2CHF3O3S.2H2O/c1-3-7-21(8-4-1)17-33-15-13-23-25(19-33)31-27(29-23)11-12-28-30-24-14-16-34(20-26(24)32-28)18-22-9-5-2-6-10-22;2*2-1(3,4)8(5,6)7;;/h1-10,13-16,19-20H,11-12,17-18H2;2*(H,5,6,7);2*1H2
InChIKeyZIAVIONHQWWIEF-UHFFFAOYSA-N
XLogP2.35
TPSA242.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.73
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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2-(2,3-difluorophenyl)-5-[[4-(trifluoromethoxy)phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
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CID 87640795
CID 87640795
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CID 13193865

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate?
The IUPAC name of 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate (CID 139092949) is 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate.
What is the SMILES notation for 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate?
The canonical SMILES for 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate is O.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(C[n+]2ccc3nc(CCc4nc5cc[n+](Cc6ccccc6)cc5[nH]4)[nH]c3c2)cc1.
What is the InChIKey of 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate?
The InChIKey is ZIAVIONHQWWIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6.2CHF3O3S.2H2O/c1-3-7-21(8-4-1)17-33-15-13-23-25(19-33)31-27(29-23)11-12-28-30-24-14-16-34(20-26(24)32-28)18-22-9-5-2-6-10-22;2*2-1(3,4)8(5,6)7;;/h1-10,13-16,19-20H,11-12,17-18H2;2*(H,5,6,7);2*1H2.
What are the key properties of 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate?
5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate has a molecular weight of 780.73 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-(5-benzyl-3H-imidazo[4,5-c]pyridin-5-ium-2-yl)ethyl]-3H-imidazo[4,5-c]pyridin-5-ium;bis(trifluoromethanesulfonate);dihydrate is sourced from PubChem (CID 139092949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).